#------------------------------------------------------------------------------
#$Date: 2024-01-06 11:36:55 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/96/7159672.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7159672
loop_
_publ_author_name
'Zhu, Ling-Yun'
'Sun, Jing'
'Liu, Dan'
'Yan, Chao-Guo'
_publ_section_title
;
 Construction of diverse spirooxindoles via a domino reaction of
 arylamines, but-2-ynedioates and 3-hydroxy-3-(indol-3-yl)indolin-2-ones.
;
_journal_issue                   47
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              9392
_journal_page_last               9397
_journal_paper_doi               10.1039/d3ob01560b
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C36 H31 N3 O5'
_chemical_formula_sum            'C36 H31 N3 O5'
_chemical_formula_weight         585.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-09-23 deposited with the CCDC.	2023-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.8977(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3769(10)
_cell_length_b                   9.5886(5)
_cell_length_c                   18.2820(10)
_cell_measurement_reflns_used    7516
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.97
_cell_measurement_theta_min      2.23
_cell_volume                     3105.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28436
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.234
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6104
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0538P)²+0.7753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3605
_reflns_number_total             6104
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob01560b2.cif
_cod_data_source_block           5b
_cod_depositor_comments
'Adding full bibliography for 7159670--7159676.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7159672
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2599(3) 0.4813(17) 0.4286(6) 0.0734(13) Uani 0.490(9) 1 d D U P A 1
H1 H 0.2338 0.5215 0.3786 0.088 Uiso 0.490(9) 1 calc R U P A 1
C2 C 0.2223(4) 0.3980(9) 0.4627(5) 0.0841(12) Uani 0.490(9) 1 d D U P A 1
H2 H 0.1712 0.3787 0.4349 0.101 Uiso 0.490(9) 1 calc R U P A 1
C3 C 0.2618(5) 0.3442(8) 0.5384(5) 0.0878(13) Uani 0.490(9) 1 d D U P A 1
H3 H 0.2370 0.2872 0.5612 0.105 Uiso 0.490(9) 1 calc R U P A 1
C4 C 0.3375(5) 0.3736(8) 0.5809(4) 0.0933(14) Uani 0.490(9) 1 d D U P A 1
H4 H 0.3632 0.3372 0.6320 0.112 Uiso 0.490(9) 1 calc R U P A 1
C5 C 0.3751(4) 0.4575(10) 0.5471(3) 0.0856(14) Uani 0.490(9) 1 d D U P A 1
H5 H 0.4254 0.4819 0.5758 0.103 Uiso 0.490(9) 1 calc R U P A 1
C1' C 0.2603(3) 0.4946(17) 0.4158(6) 0.0731(12) Uani 0.510(9) 1 d D U P A 2
H1' H 0.2453 0.5369 0.3659 0.088 Uiso 0.510(9) 1 calc R U P A 2
C2' C 0.2064(3) 0.4241(8) 0.4342(5) 0.0835(13) Uani 0.510(9) 1 d D U P A 2
H2' H 0.1560 0.4232 0.3982 0.100 Uiso 0.510(9) 1 calc R U P A 2
C3' C 0.2290(5) 0.3552(7) 0.5068(5) 0.0894(13) Uani 0.510(9) 1 d D U P A 2
H3' H 0.1938 0.3066 0.5196 0.107 Uiso 0.510(9) 1 calc R U P A 2
C4' C 0.3035(5) 0.3589(9) 0.5599(4) 0.0916(13) Uani 0.510(9) 1 d D U P A 2
H4' H 0.3187 0.3133 0.6089 0.110 Uiso 0.510(9) 1 calc R U P A 2
C5' C 0.3559(4) 0.4303(10) 0.5406(4) 0.0861(13) Uani 0.510(9) 1 d D U P A 2
H5' H 0.4063 0.4292 0.5764 0.103 Uiso 0.510(9) 1 calc R U P A 2
C6 C 0.33559(14) 0.5039(2) 0.46911(13) 0.0664(6) Uani 1 1 d D U . . .
C7 C 0.38823(14) 0.5838(3) 0.44284(13) 0.0693(7) Uani 1 1 d . U . . .
H7A H 0.4138 0.6538 0.4830 0.083 Uiso 1 1 calc R U . . .
H7B H 0.4264 0.5200 0.4411 0.083 Uiso 1 1 calc R U . . .
C8 C 0.35368(10) 0.5977(2) 0.29715(12) 0.0431(5) Uani 1 1 d . . . . .
C9 C 0.32398(10) 0.70874(19) 0.23044(11) 0.0385(5) Uani 1 1 d . . . . .
C10 C 0.30389(10) 0.8262(2) 0.27386(12) 0.0405(5) Uani 1 1 d . . . . .
C11 C 0.27200(12) 0.9543(2) 0.24782(14) 0.0529(6) Uani 1 1 d . . . . .
H11 H 0.2593 0.9806 0.1950 0.063 Uiso 1 1 calc R U . . .
C12 C 0.25855(13) 1.0451(2) 0.29981(18) 0.0649(7) Uani 1 1 d . . . . .
C13 C 0.2236(2) 1.1869(3) 0.2710(2) 0.1081(11) Uani 1 1 d . . . . .
H13A H 0.1889 1.2086 0.2948 0.162 Uiso 1 1 calc R U . . .
H13B H 0.1971 1.1856 0.2138 0.162 Uiso 1 1 calc R U . . .
H13C H 0.2626 1.2563 0.2861 0.162 Uiso 1 1 calc R U . . .
C14 C 0.27813(14) 1.0037(3) 0.37772(18) 0.0689(7) Uani 1 1 d . . . . .
H14 H 0.2695 1.0645 0.4128 0.083 Uiso 1 1 calc R U . . .
C15 C 0.31025(13) 0.8745(3) 0.40601(14) 0.0606(7) Uani 1 1 d . . . . .
H15 H 0.3228 0.8476 0.4587 0.073 Uiso 1 1 calc R U . . .
C16 C 0.32268(10) 0.7884(2) 0.35271(12) 0.0441(5) Uani 1 1 d . . . . .
C17 C 0.48531(11) 0.7338(2) 0.16715(12) 0.0496(5) Uani 1 1 d . U . . .
C18 C 0.53107(12) 0.6822(3) 0.13095(13) 0.0577(6) Uani 1 1 d . U . . .
H18 H 0.5737 0.7304 0.1335 0.069 Uiso 1 1 calc R U . . .
C19 C 0.51074(13) 0.5584(3) 0.09173(13) 0.0596(6) Uani 1 1 d . U . . .
H19 H 0.5404 0.5212 0.0673 0.072 Uiso 1 1 calc R U . . .
C20 C 0.44667(12) 0.4857(3) 0.08700(13) 0.0563(6) Uani 1 1 d . U . . .
H20 H 0.4341 0.4021 0.0589 0.068 Uiso 1 1 calc R U . . .
C21 C 0.40185(12) 0.5361(2) 0.12339(12) 0.0480(5) Uani 1 1 d . U . . .
H21 H 0.3594 0.4868 0.1203 0.058 Uiso 1 1 calc R U . . .
C22 C 0.42094(10) 0.6617(2) 0.16490(11) 0.0418(5) Uani 1 1 d . U . . .
C23 C 0.38986(10) 0.7457(2) 0.20963(11) 0.0422(5) Uani 1 1 d . U . . .
C24 C 0.43488(11) 0.8595(2) 0.23508(13) 0.0548(6) Uani 1 1 d . U . . .
H24 H 0.4278 0.9316 0.2653 0.066 Uiso 1 1 calc R U . . .
C25 C 0.15659(12) 0.4958(2) 0.08799(13) 0.0506(6) Uani 1 1 d . . . . .
H25 H 0.1321 0.4125 0.0883 0.061 Uiso 1 1 calc R U . . .
C26 C 0.21758(11) 0.5371(2) 0.15601(13) 0.0460(5) Uani 1 1 d . . . . .
H26 H 0.2329 0.4824 0.2019 0.055 Uiso 1 1 calc R U . . .
C27 C 0.25614(10) 0.6586(2) 0.15677(12) 0.0386(5) Uani 1 1 d . . . . .
C28 C 0.23210(11) 0.7366(2) 0.08729(12) 0.0499(6) Uani 1 1 d . . . . .
H28 H 0.2578 0.8179 0.0861 0.060 Uiso 1 1 calc R U . . .
C29 C 0.17063(12) 0.6962(2) 0.01975(13) 0.0574(6) Uani 1 1 d . . . . .
H29 H 0.1554 0.7505 -0.0263 0.069 Uiso 1 1 calc R U . . .
C30 C 0.13154(11) 0.5758(2) 0.01995(13) 0.0489(6) Uani 1 1 d . . . . .
C31 C 0.01692(12) 0.6102(2) -0.10466(13) 0.0504(6) Uani 1 1 d . . . . .
C32 C 0.00641(13) 0.7558(3) -0.08129(17) 0.0606(6) Uani 1 1 d . . . . .
C33 C -0.0060(2) 0.9925(3) -0.1173(2) 0.1204(13) Uani 1 1 d . . . . .
H33A H -0.0568 1.0008 -0.1212 0.181 Uiso 1 1 calc R U . . .
H33B H 0.0007 1.0530 -0.1558 0.181 Uiso 1 1 calc R U . . .
H33C H 0.0287 1.0183 -0.0644 0.181 Uiso 1 1 calc R U . . .
C34 C -0.03410(12) 0.5609(2) -0.17463(13) 0.0538(6) Uani 1 1 d . . . . .
H34 H -0.0661 0.6239 -0.2115 0.065 Uiso 1 1 calc R U . . .
C35 C -0.04120(12) 0.4155(3) -0.19462(13) 0.0532(6) Uani 1 1 d . . . . .
C36 C -0.11941(14) 0.2439(3) -0.27966(16) 0.0748(8) Uani 1 1 d . . . . .
H36A H -0.0753 0.1982 -0.2795 0.112 Uiso 1 1 calc R U . . .
H36B H -0.1599 0.2354 -0.3317 0.112 Uiso 1 1 calc R U . . .
H36C H -0.1340 0.2013 -0.2405 0.112 Uiso 1 1 calc R U . . .
N1 N 0.35347(9) 0.65270(19) 0.36561(10) 0.0491(5) Uani 1 1 d . . . . .
N2 N 0.49210(10) 0.8529(2) 0.20984(11) 0.0616(5) Uani 1 1 d . U . . .
H2A H 0.5270 0.9145 0.2194 0.074 Uiso 1 1 calc R U . . .
N3 N 0.06896(10) 0.53002(19) -0.04786(11) 0.0629(6) Uani 1 1 d . . . . .
H3A H 0.0631 0.4412 -0.0539 0.076 Uiso 1 1 calc R U . . .
O1 O 0.37638(8) 0.48097(16) 0.29180(9) 0.0575(4) Uani 1 1 d . . . . .
O2 O -0.00581(13) 0.78069(19) -0.02381(13) 0.0936(6) Uani 1 1 d . . . . .
O3 O 0.00813(11) 0.84867(18) -0.13322(11) 0.0812(5) Uani 1 1 d . . . . .
O4 O 0.00169(9) 0.32421(17) -0.15684(10) 0.0727(5) Uani 1 1 d . . . . .
O5 O -0.10315(8) 0.38887(17) -0.26060(9) 0.0639(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.5(5) . . ?
C6 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 121.1(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 118.2(4) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C6 C1' C2' 122.5(5) . . ?
C6 C1' H1' 118.8 . . ?
C2' C1' H1' 118.8 . . ?
C3' C2' C1' 119.1(5) . . ?
C3' C2' H2' 120.5 . . ?
C1' C2' H2' 120.5 . . ?
C4' C3' C2' 119.9(4) . . ?
C4' C3' H3' 120.1 . . ?
C2' C3' H3' 120.1 . . ?
C3' C4' C5' 120.0(5) . . ?
C3' C4' H4' 120.0 . . ?
C5' C4' H4' 120.0 . . ?
C4' C5' C6 122.2(5) . . ?
C4' C5' H5' 118.9 . . ?
C6 C5' H5' 118.9 . . ?
C1 C6 C5 121.9(4) . . ?
C1' C6 C5' 116.2(4) . . ?
C1 C6 C7 128.8(3) . . ?
C5 C6 C7 109.2(4) . . ?
C1' C6 C7 117.7(3) . . ?
C5' C6 C7 126.0(4) . . ?
N1 C7 C6 115.79(19) . . ?
N1 C7 H7A 108.3 . . ?
C6 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
O1 C8 N1 124.4(2) . . ?
O1 C8 C9 126.88(19) . . ?
N1 C8 C9 108.67(18) . . ?
C23 C9 C10 112.27(15) . . ?
C23 C9 C27 111.31(15) . . ?
C10 C9 C27 112.55(15) . . ?
C23 C9 C8 106.10(15) . . ?
C10 C9 C8 101.04(15) . . ?
C27 C9 C8 113.02(16) . . ?
C11 C10 C16 119.20(19) . . ?
C11 C10 C9 131.21(19) . . ?
C16 C10 C9 109.59(17) . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C14 C12 C11 118.6(2) . . ?
C14 C12 C13 121.1(2) . . ?
C11 C12 C13 120.4(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 C15 122.5(2) . . ?
C12 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 117.0(2) . . ?
C16 C15 H15 121.5 . . ?
C14 C15 H15 121.5 . . ?
C15 C16 C10 122.3(2) . . ?
C15 C16 N1 128.4(2) . . ?
C10 C16 N1 109.32(18) . . ?
N2 C17 C18 129.6(2) . . ?
N2 C17 C22 107.87(18) . . ?
C18 C17 C22 122.5(2) . . ?
C19 C18 C17 117.1(2) . . ?
C19 C18 H18 121.4 . . ?
C17 C18 H18 121.4 . . ?
C18 C19 C20 122.0(2) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.1(2) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C17 118.42(19) . . ?
C21 C22 C23 135.46(18) . . ?
C17 C22 C23 106.11(18) . . ?
C24 C23 C22 106.59(17) . . ?
C24 C23 C9 126.33(18) . . ?
C22 C23 C9 126.89(17) . . ?
C23 C24 N2 110.15(19) . . ?
C23 C24 H24 124.9 . . ?
N2 C24 H24 124.9 . . ?
C30 C25 C26 121.00(19) . . ?
C30 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 120.9(2) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 117.90(18) . . ?
C26 C27 C9 122.87(18) . . ?
C28 C27 C9 119.23(17) . . ?
C29 C28 C27 121.19(19) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 120.5(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 118.47(19) . . ?
C25 C30 N3 119.10(19) . . ?
C29 C30 N3 122.4(2) . . ?
C34 C31 N3 124.1(2) . . ?
C34 C31 C32 117.7(2) . . ?
N3 C31 C32 117.1(2) . . ?
O2 C32 O3 125.1(2) . . ?
O2 C32 C31 122.4(2) . . ?
O3 C32 C31 112.3(2) . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 C35 122.8(2) . . ?
C31 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
O4 C35 O5 122.3(2) . . ?
O4 C35 C34 125.7(2) . . ?
O5 C35 C34 112.0(2) . . ?
O5 C36 H36A 109.5 . . ?
O5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C8 N1 C16 111.27(17) . . ?
C8 N1 C7 122.99(19) . . ?
C16 N1 C7 125.44(19) . . ?
C17 N2 C24 109.28(18) . . ?
C17 N2 H2A 125.4 . . ?
C24 N2 H2A 125.4 . . ?
C31 N3 C30 127.30(18) . . ?
C31 N3 H3A 116.4 . . ?
C30 N3 H3A 116.4 . . ?
C32 O3 C33 115.8(2) . . ?
C35 O5 C36 115.60(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.366(4) . ?
C1 C2 1.387(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9300 . ?
C1' C6 1.392(4) . ?
C1' C2' 1.394(4) . ?
C1' H1' 0.9300 . ?
C2' C3' 1.385(4) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.376(4) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.385(4) . ?
C4' H4' 0.9300 . ?
C5' C6 1.394(4) . ?
C5' H5' 0.9300 . ?
C6 C7 1.501(3) . ?
C7 N1 1.454(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O1 1.221(2) . ?
C8 N1 1.360(3) . ?
C8 C9 1.544(3) . ?
C9 C23 1.515(3) . ?
C9 C10 1.517(3) . ?
C9 C27 1.529(3) . ?
C10 C11 1.371(3) . ?
C10 C16 1.385(3) . ?
C11 C12 1.389(3) . ?
C11 H11 0.9300 . ?
C12 C14 1.376(4) . ?
C12 C13 1.516(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(3) . ?
C15 H15 0.9300 . ?
C16 N1 1.411(3) . ?
C17 N2 1.360(3) . ?
C17 C18 1.394(3) . ?
C17 C22 1.412(3) . ?
C18 C19 1.360(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.442(3) . ?
C23 C24 1.357(3) . ?
C24 N2 1.364(3) . ?
C24 H24 0.9300 . ?
C25 C30 1.372(3) . ?
C25 C26 1.382(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(3) . ?
C28 C29 1.379(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.382(3) . ?
C29 H29 0.9300 . ?
C30 N3 1.408(3) . ?
C31 C34 1.346(3) . ?
C31 N3 1.355(3) . ?
C31 C32 1.499(3) . ?
C32 O2 1.191(3) . ?
C32 O3 1.312(3) . ?
C33 O3 1.458(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.434(3) . ?
C34 H34 0.9300 . ?
C35 O4 1.212(3) . ?
C35 O5 1.337(2) . ?
C36 O5 1.436(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N2 H2A 0.8600 . ?
N3 H3A 0.8600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O1 0.86 2.07 2.840(2) 149.4 2_655
N3 H3A O4 0.86 2.10 2.731(2) 130.0 .
